2-benzyl-4-hexyl-4-methyldodecanoic acid

C26H44O2 — CID 150055079

IUPAC2-benzyl-4-hexyl-4-methyldodecanoic acid
SMILESCCCCCCCCC(C)(CCCCCC)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H44O2/c1-4-6-8-10-11-16-20-26(3,19-15-9-7-5-2)22-24(25(27)28)21-23-17-13-12-14-18-23/h12-14,17-18,24H,4-11,15-16,19-22H2,1-3H3,(H,27,28)
InChIKeyDMCRKNCMLSJYKL-UHFFFAOYSA-N
MW388.64 g/mol
LogP8.05
Rot. Bonds17

About 2-benzyl-4-hexyl-4-methyldodecanoic acid

2-benzyl-4-hexyl-4-methyldodecanoic acid (PubChem CID 150055079) has the molecular formula C26H44O2 and a molecular weight of 388.64 g/mol. Its IUPAC name is 2-benzyl-4-hexyl-4-methyldodecanoic acid.

Molecular Properties

Compound Name2-benzyl-4-hexyl-4-methyldodecanoic acid
PubChem CID150055079
Molecular FormulaC26H44O2
Molecular Weight388.64 g/mol
Exact Mass388.33
IUPAC Name2-benzyl-4-hexyl-4-methyldodecanoic acid
SMILESCCCCCCCCC(C)(CCCCCC)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H44O2/c1-4-6-8-10-11-16-20-26(3,19-15-9-7-5-2)22-24(25(27)28)21-23-17-13-12-14-18-23/h12-14,17-18,24H,4-11,15-16,19-22H2,1-3H3,(H,27,28)
InChIKeyDMCRKNCMLSJYKL-UHFFFAOYSA-N
XLogP8.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-hexyl-4-methyldodecanoic acid?
The IUPAC name of 2-benzyl-4-hexyl-4-methyldodecanoic acid (CID 150055079) is 2-benzyl-4-hexyl-4-methyldodecanoic acid.
What is the SMILES notation for 2-benzyl-4-hexyl-4-methyldodecanoic acid?
The canonical SMILES for 2-benzyl-4-hexyl-4-methyldodecanoic acid is CCCCCCCCC(C)(CCCCCC)CC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-4-hexyl-4-methyldodecanoic acid?
The InChIKey is DMCRKNCMLSJYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O2/c1-4-6-8-10-11-16-20-26(3,19-15-9-7-5-2)22-24(25(27)28)21-23-17-13-12-14-18-23/h12-14,17-18,24H,4-11,15-16,19-22H2,1-3H3,(H,27,28).
What are the key properties of 2-benzyl-4-hexyl-4-methyldodecanoic acid?
2-benzyl-4-hexyl-4-methyldodecanoic acid has a molecular weight of 388.64 g/mol, XLogP of 8.05, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-hexyl-4-methyldodecanoic acid is sourced from PubChem (CID 150055079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).